# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_C2
_database_code_depnum_ccdc_archive 'CCDC 1899561'
loop_
_audit_author_name
_audit_author_address
'Sanjog S. Nagarkar'
;AIST Kyoto University ChEM OIL AIST
Japan
;
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-04-10 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H13 Cu2 N5 S3'
_chemical_formula_sum            'C15 H13 Cu2 N5 S3'
_chemical_formula_weight         486.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9442(18)
_cell_length_b                   11.887(2)
_cell_length_c                   27.698(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3603.2(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8126
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      3.3574
_shelx_estimated_absorpt_T_max   0.613
_shelx_estimated_absorpt_T_min   0.613
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  0.6126
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27627
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_temperature      173.35
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3526
_reflns_number_total             4123
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear	(Rigaku Inc. 2008)'
_computing_data_collection       'CrystalClear	(Rigaku Inc. 2008)'
_computing_data_reduction        'CrystalClear	(Rigaku Inc. 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+12.2923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.80045(6) 0.06923(5) -0.09502(2) 0.0334(2) Uani 1 1 d . . . . .
Cu2 Cu 0.46006(7) 0.45161(6) -0.09052(2) 0.0421(2) Uani 1 1 d . . . . .
S1 S 0.64274(12) 0.42482(9) -0.14700(4) 0.0291(3) Uani 1 1 d . . . . .
S2 S 0.49647(12) 0.64896(10) -0.07099(5) 0.0337(3) Uani 1 1 d . . . . .
S3 S 0.22163(13) 0.42517(12) -0.22884(5) 0.0407(4) Uani 1 1 d . . . . .
N1 N 0.7135(4) 0.0216(3) -0.03350(15) 0.0289(9) Uani 1 1 d . . . . .
C1 C 0.6969(4) 0.3000(4) -0.12999(16) 0.0261(9) Uani 1 1 d . . . . .
N2 N 0.7323(4) 0.2108(3) -0.12049(16) 0.0343(10) Uani 1 1 d . . . . .
C2 C 0.4934(4) 0.0013(4) 0.13106(18) 0.0299(10) Uani 1 1 d . . . . .
H2 H 0.4656 0.0692 0.1167 0.036 Uiso 1 1 calc R . . . .
N3 N 0.5190(4) 0.6242(3) 0.02991(16) 0.0328(9) Uani 1 1 d . . . . .
C3 C 0.5095(4) 0.6346(4) -0.01181(18) 0.0287(10) Uani 1 1 d . . . . .
C4 C 0.6686(5) -0.1169(4) 0.02721(18) 0.0309(10) Uani 1 1 d . . . . .
H4 H 0.6689 -0.1937 0.0366 0.037 Uiso 1 1 calc R . . . .
N4 N 0.3339(5) 0.4447(4) -0.13865(18) 0.0424(11) Uani 1 1 d . . . . .
C5 C 0.6172(5) -0.1631(4) 0.12997(19) 0.0339(11) Uani 1 1 d . . . . .
H5 H 0.6767 -0.2100 0.1152 0.041 Uiso 1 1 calc R . . . .
C6 C 0.5781(5) -0.0655(4) 0.10666(18) 0.0286(10) Uani 1 1 d . . . . .
C7 C 0.7122(5) -0.0851(4) -0.01771(18) 0.0303(10) Uani 1 1 d . . . . .
H7 H 0.7428 -0.1420 -0.0385 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4498(5) -0.0298(4) 0.17546(19) 0.0344(11) Uani 1 1 d . . . . .
H8 H 0.3930 0.0173 0.1917 0.041 Uiso 1 1 calc R . . . .
N5 N 0.4864(4) -0.1259(4) 0.19630(15) 0.0330(9) Uani 1 1 d . . . . .
C9 C 0.2862(5) 0.4381(4) -0.17596(19) 0.0318(11) Uani 1 1 d . . . . .
C10 C 0.6247(4) -0.0347(4) 0.05831(18) 0.0275(10) Uani 1 1 d . . . . .
C11 C 0.6686(5) 0.0991(4) -0.00343(19) 0.0330(11) Uani 1 1 d . . . . .
H11 H 0.6663 0.1750 -0.0141 0.040 Uiso 1 1 calc R . . . .
C12 C 0.5252(7) -0.1709(7) 0.2827(2) 0.071(2) Uani 1 1 d . . . . .
H12A H 0.5870 -0.2276 0.2748 0.107 Uiso 1 1 calc GR . . . .
H12B H 0.4839 -0.1919 0.3128 0.107 Uiso 1 1 calc GR . . . .
H12C H 0.5648 -0.0975 0.2868 0.107 Uiso 1 1 calc GR . . . .
C13 C 0.6253(5) 0.0752(4) 0.0421(2) 0.0343(11) Uani 1 1 d . . . . .
H13 H 0.5960 0.1340 0.0623 0.041 Uiso 1 1 calc R . . . .
C14 C 0.5693(5) -0.1916(4) 0.17458(19) 0.0363(11) Uani 1 1 d . . . . .
H14 H 0.5957 -0.2587 0.1900 0.044 Uiso 1 1 calc R . . . .
C15 C 0.4340(6) -0.1641(5) 0.2429(2) 0.0502(15) Uani 1 1 d . . . . .
H15A H 0.3967 -0.2392 0.2383 0.060 Uiso 1 1 calc R . . . .
H15B H 0.3682 -0.1115 0.2525 0.060 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.9733(11) 7_755 ?
Cu1 S1 2.3250(14) 7_755 ?
Cu1 S2 2.5062(15) 7_755 ?
Cu1 N1 2.032(4) . ?
Cu1 N2 1.971(4) . ?
Cu2 Cu1 2.9732(11) 7_765 ?
Cu2 S1 2.5584(15) . ?
Cu2 S2 2.4402(15) . ?
Cu2 N3 1.919(4) 5_665 ?
Cu2 N4 1.921(5) . ?
S1 Cu1 2.3250(14) 7_765 ?
S1 C1 1.665(5) . ?
S2 Cu1 2.5063(15) 7_765 ?
S2 C3 1.654(5) . ?
S3 C9 1.633(5) . ?
N1 C7 1.342(6) . ?
N1 C11 1.336(6) . ?
C1 N2 1.160(6) . ?
C2 C6 1.395(7) . ?
C2 C8 1.370(7) . ?
N3 Cu2 1.919(4) 5_665 ?
N3 C3 1.167(6) . ?
C4 C7 1.385(7) . ?
C4 C10 1.388(7) . ?
N4 C9 1.161(7) . ?
C5 C6 1.395(7) . ?
C5 C14 1.384(7) . ?
C6 C10 1.479(7) . ?
C8 N5 1.341(7) . ?
N5 C14 1.340(7) . ?
N5 C15 1.483(7) . ?
C10 C13 1.381(6) . ?
C11 C13 1.377(7) . ?
C12 C15 1.490(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 Cu2 56.15(4) 7_755 7_755 ?
S1 Cu1 S2 101.91(5) 7_755 7_755 ?
S2 Cu1 Cu2 52.04(4) 7_755 7_755 ?
N1 Cu1 Cu2 104.27(12) . 7_755 ?
N1 Cu1 S1 116.03(12) . 7_755 ?
N1 Cu1 S2 107.32(12) . 7_755 ?
N2 Cu1 Cu2 138.60(13) . 7_755 ?
N2 Cu1 S1 120.66(13) . 7_755 ?
N2 Cu1 S2 96.20(13) . 7_755 ?
N2 Cu1 N1 111.14(18) . . ?
S1 Cu2 Cu1 49.00(3) . 7_765 ?
S2 Cu2 Cu1 54.08(4) . 7_765 ?
S2 Cu2 S1 97.33(5) . . ?
N3 Cu2 Cu1 98.76(13) 5_665 7_765 ?
N3 Cu2 S1 112.52(13) 5_665 . ?
N3 Cu2 S2 103.78(13) 5_665 . ?
N3 Cu2 N4 132.3(2) 5_665 . ?
N4 Cu2 Cu1 128.66(16) . 7_765 ?
N4 Cu2 S1 97.58(15) . . ?
N4 Cu2 S2 108.21(15) . . ?
Cu1 S1 Cu2 74.84(4) 7_765 . ?
C1 S1 Cu1 112.78(16) . 7_765 ?
C1 S1 Cu2 102.47(16) . . ?
Cu2 S2 Cu1 73.88(4) . 7_765 ?
C3 S2 Cu1 98.48(17) . 7_765 ?
C3 S2 Cu2 97.73(17) . . ?
C7 N1 Cu1 122.8(3) . . ?
C11 N1 Cu1 120.2(3) . . ?
C11 N1 C7 116.4(4) . . ?
N2 C1 S1 176.3(4) . . ?
C1 N2 Cu1 171.3(4) . . ?
C8 C2 C6 120.8(5) . . ?
C3 N3 Cu2 157.9(4) . 5_665 ?
N3 C3 S2 179.8(5) . . ?
C7 C4 C10 119.0(4) . . ?
C9 N4 Cu2 160.8(5) . . ?
C14 C5 C6 120.0(5) . . ?
C2 C6 C10 121.8(4) . . ?
C5 C6 C2 116.9(5) . . ?
C5 C6 C10 121.3(4) . . ?
N1 C7 C4 123.7(4) . . ?
N5 C8 C2 120.8(5) . . ?
C8 N5 C15 121.3(5) . . ?
C14 N5 C8 120.4(4) . . ?
C14 N5 C15 118.3(5) . . ?
N4 C9 S3 178.2(5) . . ?
C4 C10 C6 120.5(4) . . ?
C13 C10 C4 117.5(5) . . ?
C13 C10 C6 122.0(4) . . ?
N1 C11 C13 123.8(4) . . ?
C11 C13 C10 119.6(5) . . ?
N5 C14 C5 121.0(5) . . ?
N5 C15 C12 113.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C7 C4 170.6(4) . . . . ?
Cu1 N1 C11 C13 -169.8(4) . . . . ?
N1 C11 C13 C10 -1.4(8) . . . . ?
C2 C6 C10 C4 -155.0(5) . . . . ?
C2 C6 C10 C13 24.3(7) . . . . ?
C2 C8 N5 C14 2.1(8) . . . . ?
C2 C8 N5 C15 -176.0(5) . . . . ?
C4 C10 C13 C11 0.0(7) . . . . ?
C5 C6 C10 C4 25.0(7) . . . . ?
C5 C6 C10 C13 -155.7(5) . . . . ?
C6 C2 C8 N5 -0.9(8) . . . . ?
C6 C5 C14 N5 -0.8(8) . . . . ?
C6 C10 C13 C11 -179.3(5) . . . . ?
C7 N1 C11 C13 1.8(8) . . . . ?
C7 C4 C10 C6 -179.7(5) . . . . ?
C7 C4 C10 C13 1.0(7) . . . . ?
C8 C2 C6 C5 -1.1(7) . . . . ?
C8 C2 C6 C10 178.9(5) . . . . ?
C8 N5 C14 C5 -1.3(8) . . . . ?
C8 N5 C15 C12 -117.1(6) . . . . ?
C10 C4 C7 N1 -0.6(8) . . . . ?
C11 N1 C7 C4 -0.7(7) . . . . ?
C14 C5 C6 C2 1.9(7) . . . . ?
C14 C5 C6 C10 -178.0(5) . . . . ?
C14 N5 C15 C12 64.7(8) . . . . ?
C15 N5 C14 C5 176.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_C4
_database_code_depnum_ccdc_archive 'CCDC 1899562'
loop_
_audit_author_name
_audit_author_address
'Sanjog S. Nagarkar'
;AIST Kyoto University ChEM OIL AIST
Japan
;
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-04-10 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Cu2 N5 S3'
_chemical_formula_sum            'C17 H17 Cu2 N5 S3'
_chemical_formula_weight         514.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.638(11)
_cell_length_b                   10.275(4)
_cell_length_c                   13.229(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.539(5)
_cell_angle_gamma                90
_cell_volume                     3984(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8126
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      3.3574
_shelx_estimated_absorpt_T_max   0.639
_shelx_estimated_absorpt_T_min   0.639
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_T_max  0.6388
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15930
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.114
_diffrn_ambient_temperature      173.35
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2485
_reflns_number_total             4572
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear	(Rigaku Inc. 2008)'
_computing_data_collection       'CrystalClear	(Rigaku Inc. 2008)'
_computing_data_reduction        'CrystalClear	(Rigaku Inc. 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1224
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13), C17(H17)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.63087(2) 0.20943(7) 0.69817(5) 0.0287(2) Uani 1 1 d . . . . .
Cu2 Cu 0.67682(2) 0.30004(7) 0.36145(6) 0.0308(2) Uani 1 1 d . . . . .
S1 S 0.58183(5) 0.03291(13) 0.69717(12) 0.0301(4) Uani 1 1 d . . . . .
S2 S 0.57957(5) 0.38319(13) 0.68902(12) 0.0321(4) Uani 1 1 d . . . . .
S3 S 0.66466(5) 0.22131(15) 0.53886(11) 0.0321(4) Uani 1 1 d . . . . .
N1 N 0.69129(14) 0.2164(4) 0.7957(3) 0.0255(10) Uani 1 1 d . . . . .
N2 N 0.64485(17) -0.1569(5) 0.7810(4) 0.0334(12) Uani 1 1 d . . . . .
N3 N 0.63592(16) 0.5556(4) 0.8152(4) 0.0336(12) Uani 1 1 d . . . . .
N4 N 0.91903(15) 0.2495(5) 1.0439(3) 0.0271(11) Uani 1 1 d . . . . .
N5 N 0.75765(15) 0.1830(4) 0.6127(3) 0.0303(11) Uani 1 1 d . . . . .
C1 C 0.78255(17) 0.2270(5) 0.8945(4) 0.0194(11) Uani 1 1 d . . . . .
C2 C 0.75977(17) 0.3356(5) 0.8503(4) 0.0233(12) Uani 1 1 d . . . . .
H2 H 0.7751 0.4170 0.8528 0.028 Uiso 1 1 calc R . . . .
C3 C 1.00140(19) 0.1988(6) 0.9323(4) 0.0378(15) Uani 1 1 d . . . . .
H3A H 0.9717 0.1924 0.8873 0.045 Uiso 1 1 calc R . . . .
H3B H 1.0082 0.1126 0.9644 0.045 Uiso 1 1 calc R . . . .
C4 C 0.83039(17) 0.2330(5) 0.9462(4) 0.0196(12) Uani 1 1 d . . . . .
C5 C 0.85700(17) 0.1235(5) 0.9648(4) 0.0261(13) Uani 1 1 d . . . . .
H5 H 0.8448 0.0406 0.9440 0.031 Uiso 1 1 calc R . . . .
C6 C 0.61278(18) 0.4862(5) 0.7632(4) 0.0244(13) Uani 1 1 d . . . . .
C7 C 0.71296(18) 0.1108(5) 0.8389(4) 0.0285(13) Uani 1 1 d . . . . .
H7 H 0.6967 0.0308 0.8352 0.034 Uiso 1 1 calc R . . . .
C8 C 0.99781(18) 0.2973(6) 1.0140(4) 0.0334(14) Uani 1 1 d . . . . .
H8A H 0.9859 0.3793 0.9809 0.040 Uiso 1 1 calc R . . . .
H8B H 1.0289 0.3154 1.0502 0.040 Uiso 1 1 calc R . . . .
C9 C 0.71556(18) 0.3270(5) 0.8030(4) 0.0281(13) Uani 1 1 d . . . . .
H9 H 0.7013 0.4037 0.7737 0.034 Uiso 1 1 calc R . . . .
C10 C 0.71943(19) 0.1980(5) 0.5828(4) 0.0252(12) Uani 1 1 d . . . . .
C11 C 0.85003(17) 0.3519(5) 0.9781(4) 0.0249(13) Uani 1 1 d . . . . .
H11 H 0.8327 0.4295 0.9655 0.030 Uiso 1 1 calc R . . . .
C12 C 0.90124(18) 0.1338(6) 1.0134(4) 0.0317(14) Uani 1 1 d . . . . .
H12 H 0.9194 0.0576 1.0254 0.038 Uiso 1 1 calc R . . . .
C13 C 0.75727(17) 0.1113(5) 0.8881(4) 0.0268(13) Uani 1 1 d . . . . .
H13 H 0.7707 0.0335 0.9175 0.032 Uiso 1 1 calc R . . . .
C14 C 0.96807(17) 0.2597(6) 1.0919(4) 0.0363(15) Uani 1 1 d . . . . .
H14A H 0.9784 0.1751 1.1228 0.044 Uiso 1 1 calc R . . . .
H14B H 0.9710 0.3257 1.1470 0.044 Uiso 1 1 calc R . . . .
C15 C 0.61874(19) -0.0809(5) 0.7460(4) 0.0238(13) Uani 1 1 d . . . . .
C16 C 1.0380(2) 0.2323(8) 0.8682(5) 0.072(2) Uani 1 1 d . . . . .
H16A H 1.0301 0.3141 0.8317 0.107 Uiso 1 1 calc GR . . . .
H16B H 1.0402 0.1625 0.8187 0.107 Uiso 1 1 calc GR . . . .
H16C H 1.0673 0.2420 0.9126 0.107 Uiso 1 1 calc GR . . . .
C17 C 0.89434(18) 0.3587(6) 1.0279(4) 0.0276(13) Uani 1 1 d . . . . .
H17 H 0.9072 0.4402 1.0505 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.3231(17) . ?
Cu1 S2 2.3365(17) . ?
Cu1 S3 2.4670(17) . ?
Cu1 N1 2.047(4) . ?
Cu2 S3 2.5582(18) . ?
Cu2 N2 1.973(5) 6 ?
Cu2 N3 1.955(5) 6_565 ?
Cu2 N5 1.929(5) 7_656 ?
S1 C15 1.665(6) . ?
S2 C6 1.663(6) . ?
S3 C10 1.658(6) . ?
N1 C7 1.344(6) . ?
N1 C9 1.341(6) . ?
N2 Cu2 1.973(5) 6_556 ?
N2 C15 1.148(6) . ?
N3 Cu2 1.955(5) 6_566 ?
N3 C6 1.146(6) . ?
N4 C12 1.338(7) . ?
N4 C14 1.501(6) . ?
N4 C17 1.340(7) . ?
N5 Cu2 1.929(5) 7_656 ?
N5 C10 1.153(6) . ?
C1 C2 1.387(7) . ?
C1 C4 1.481(7) . ?
C1 C13 1.401(7) . ?
C2 C9 1.369(7) . ?
C3 C8 1.497(8) . ?
C3 C16 1.511(8) . ?
C4 C5 1.375(7) . ?
C4 C11 1.391(7) . ?
C5 C12 1.376(7) . ?
C7 C13 1.376(7) . ?
C8 C14 1.502(8) . ?
C11 C17 1.381(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S2 101.21(6) . . ?
S1 Cu1 S3 111.51(6) . . ?
S2 Cu1 S3 105.16(6) . . ?
N1 Cu1 S1 121.25(14) . . ?
N1 Cu1 S2 120.51(13) . . ?
N1 Cu1 S3 96.24(12) . . ?
N2 Cu2 S3 97.91(15) 6 . ?
N3 Cu2 S3 111.19(16) 6_565 . ?
N3 Cu2 N2 99.84(19) 6_565 6 ?
N5 Cu2 S3 98.12(14) 7_656 . ?
N5 Cu2 N2 123.57(19) 7_656 6 ?
N5 Cu2 N3 123.23(19) 7_656 6_565 ?
C15 S1 Cu1 99.88(18) . . ?
C6 S2 Cu1 97.58(18) . . ?
Cu1 S3 Cu2 158.41(7) . . ?
C10 S3 Cu1 101.15(18) . . ?
C10 S3 Cu2 95.95(18) . . ?
C7 N1 Cu1 123.9(4) . . ?
C9 N1 Cu1 119.0(4) . . ?
C9 N1 C7 115.9(4) . . ?
C15 N2 Cu2 165.0(5) . 6_556 ?
C6 N3 Cu2 161.5(5) . 6_566 ?
C12 N4 C14 120.2(5) . . ?
C12 N4 C17 121.0(5) . . ?
C17 N4 C14 118.7(5) . . ?
C10 N5 Cu2 163.8(4) . 7_656 ?
C2 C1 C4 122.3(5) . . ?
C2 C1 C13 115.7(5) . . ?
C13 C1 C4 122.0(5) . . ?
C9 C2 C1 120.9(5) . . ?
C8 C3 C16 112.7(6) . . ?
C5 C4 C1 122.2(5) . . ?
C5 C4 C11 117.5(5) . . ?
C11 C4 C1 120.3(5) . . ?
C4 C5 C12 120.2(5) . . ?
N3 C6 S2 179.0(6) . . ?
N1 C7 C13 124.0(5) . . ?
C3 C8 C14 115.7(5) . . ?
N1 C9 C2 123.7(5) . . ?
N5 C10 S3 179.2(5) . . ?
C17 C11 C4 121.0(5) . . ?
N4 C12 C5 120.9(5) . . ?
C7 C13 C1 119.7(5) . . ?
N4 C14 C8 110.9(4) . . ?
N2 C15 S1 178.3(5) . . ?
N4 C17 C11 119.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C7 C13 166.9(4) . . . . ?
Cu1 N1 C9 C2 -167.4(4) . . . . ?
N1 C7 C13 C1 -0.5(9) . . . . ?
C1 C2 C9 N1 0.0(8) . . . . ?
C1 C4 C5 C12 -179.8(5) . . . . ?
C1 C4 C11 C17 179.0(5) . . . . ?
C2 C1 C4 C5 -161.6(5) . . . . ?
C2 C1 C4 C11 18.5(7) . . . . ?
C2 C1 C13 C7 0.8(7) . . . . ?
C3 C8 C14 N4 -66.2(6) . . . . ?
C4 C1 C2 C9 180.0(5) . . . . ?
C4 C1 C13 C7 -179.8(5) . . . . ?
C4 C5 C12 N4 0.4(8) . . . . ?
C4 C11 C17 N4 1.3(8) . . . . ?
C5 C4 C11 C17 -1.0(8) . . . . ?
C7 N1 C9 C2 0.4(8) . . . . ?
C9 N1 C7 C13 -0.2(8) . . . . ?
C11 C4 C5 C12 0.1(8) . . . . ?
C12 N4 C14 C8 96.2(6) . . . . ?
C12 N4 C17 C11 -0.7(8) . . . . ?
C13 C1 C2 C9 -0.6(7) . . . . ?
C13 C1 C4 C5 19.0(7) . . . . ?
C13 C1 C4 C11 -160.9(5) . . . . ?
C14 N4 C12 C5 -176.9(5) . . . . ?
C14 N4 C17 C11 176.1(5) . . . . ?
C16 C3 C8 C14 -169.9(5) . . . . ?
C17 N4 C12 C5 -0.1(8) . . . . ?
C17 N4 C14 C8 -80.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_Ph
_database_code_depnum_ccdc_archive 'CCDC 1899563'
loop_
_audit_author_name
_audit_author_address
'Sanjog S. Nagarkar'
;AIST Kyoto University ChEM OIL AIST
Japan
;
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-04-10 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H52 Cu8 N20 S12'
_chemical_formula_sum            'C76 H52 Cu8 N20 S12'
_chemical_formula_weight         2138.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 a 1'
_space_group_name_Hall           'P -2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'

_cell_length_a                   13.081(6)
_cell_length_b                   19.687(9)
_cell_length_c                   17.017(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.097(6)
_cell_angle_gamma                90
_cell_volume                     4116(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8126
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      3.3574
_shelx_estimated_absorpt_T_max   0.647
_shelx_estimated_absorpt_T_min   0.647
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.6467
_exptl_absorpt_correction_T_min  0.6467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32165
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.104
_diffrn_ambient_temperature      173.35
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                13768
_reflns_number_total             17441
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.196
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         17441
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.1046
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²+54.8749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2660
_refine_ls_wR_factor_ref         0.2816
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C31(H31), C33(H33), C34(H34),
 C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C47(H47), C50(H50), C52(H52), C53(H53), C54(H54), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C67(H67), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C75(H75)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.6437(2) 0.39257(14) 0.57601(16) 0.0383(6) Uani 1 1 d . . . . .
Cu2 Cu 0.8180(2) 0.60008(14) 0.22910(16) 0.0389(6) Uani 1 1 d . . . . .
Cu3 Cu 0.8313(2) 0.12394(13) 0.18301(17) 0.0386(6) Uani 1 1 d . . . . .
Cu4 Cu 0.9295(2) -0.14843(13) 0.12015(16) 0.0393(6) Uani 1 1 d . . . . .
Cu5 Cu 0.9298(2) 0.33924(13) 0.17827(15) 0.0333(5) Uani 1 1 d . . . . .
Cu6 Cu 0.7569(2) 0.13672(14) 0.47136(17) 0.0420(6) Uani 1 1 d . . . . .
Cu7 Cu 0.7357(3) 0.66152(15) 0.51567(18) 0.0492(8) Uani 1 1 d . . . . .
Cu8 Cu 1.1609(2) 0.12300(14) 0.52962(17) 0.0422(7) Uani 1 1 d . . . . .
S1 S 0.9595(4) 0.1166(3) 0.4811(3) 0.0366(11) Uani 1 1 d . . . . .
S2 S 0.7324(5) 0.3026(3) 0.6656(3) 0.0385(11) Uani 1 1 d . . . . .
S3 S 0.6267(4) 0.6390(3) 0.2205(3) 0.0357(11) Uani 1 1 d . . . . .
S4 S 0.8597(5) -0.0653(3) 0.0186(3) 0.0387(12) Uani 1 1 d . . . . .
S5 S 0.7171(5) -0.0480(3) 0.6418(3) 0.0437(13) Uani 1 1 d . . . . .
S6 S 0.8780(5) -0.2435(2) 0.0328(3) 0.0360(11) Uani 1 1 d . . . . .
S7 S 0.8572(5) 0.4140(3) 0.0677(3) 0.0365(11) Uani 1 1 d . . . . .
S8 S 0.6889(5) 0.4758(3) 0.6793(3) 0.0387(11) Uani 1 1 d . . . . .
S9 S 0.9423(4) 0.6238(3) 0.5230(3) 0.0376(11) Uani 1 1 d . . . . .
S10 S 0.6362(4) 0.1424(3) 0.1764(3) 0.0350(11) Uani 1 1 d . . . . .
S11 S 0.7430(6) 0.7691(3) 0.5724(4) 0.0487(14) Uani 1 1 d . . . . .
S12 S 0.8850(5) 0.2261(3) 0.1377(3) 0.0388(12) Uani 1 1 d . . . . .
N1 N 0.6597(13) 0.3975(8) 0.4606(10) 0.028(3) Uani 1 1 d . . . . .
N2 N 0.6762(14) 0.6570(9) 0.3927(10) 0.035(4) Uani 1 1 d . . . . .
N3 N 0.9170(17) -0.1381(10) 0.2375(11) 0.038(4) Uani 1 1 d . . . . .
C1 C 0.9511(14) 0.3712(10) 0.5515(12) 0.027(4) Uani 1 1 d . . . . .
N4 N 0.8876(13) 0.6016(10) 0.3463(13) 0.041(5) Uani 1 1 d . . . . .
C2 C 0.9302(16) 0.4127(11) 0.3327(14) 0.038(5) Uani 1 1 d . . . . .
H2 H 0.939707 0.451357 0.302541 0.045 Uiso 1 1 calc R . . . .
N5 N 0.9974(13) 0.3823(8) 0.7252(10) 0.029(3) Uani 1 1 d . . . . .
N6 N 1.0088(14) -0.1175(8) 0.6703(10) 0.033(4) Uani 1 1 d . . . . .
N7 N 0.9029(16) 0.1145(9) 0.3028(13) 0.040(4) Uani 1 1 d . . . . .
C76 C 0.9480(13) -0.1311(9) 0.4092(12) 0.026(4) Uani 1 1 d . . . . .
C3 C 0.9334(17) 0.3647(9) 0.4625(12) 0.029(4) Uani 1 1 d . . . . .
C4 C 0.9275(15) 0.1155(9) 0.3776(12) 0.029(4) Uani 1 1 d . . . . .
N9 N 0.8314(16) 0.0496(12) 0.1136(11) 0.049(5) Uani 1 1 d . . . . .
N10 N 0.9084(13) 0.3523(9) 0.2906(10) 0.030(4) Uani 1 1 d . . . . .
N11 N 0.6872(15) 0.1458(9) 0.3495(11) 0.035(4) Uani 1 1 d . . . . .
N12 N 1.0694(14) 0.1184(8) -0.0224(11) 0.032(4) Uani 1 1 d . . . . .
N13 N 0.7690(15) 0.2130(9) 0.5487(11) 0.040(4) Uani 1 1 d . . . . .
N14 N 0.8496(18) -0.3353(9) 0.1521(11) 0.042(5) Uani 1 1 d . . . . .
C5 C 0.7569(14) 0.2486(9) 0.5995(13) 0.031(4) Uani 1 1 d . . . . .
C6 C 1.1248(18) 0.1151(10) 0.1486(12) 0.031(4) Uani 1 1 d . . . . .
C7 C 0.6203(16) 0.3306(9) 0.0778(12) 0.031(4) Uani 1 1 d . . . . .
H7 H 0.643244 0.292399 0.054122 0.037 Uiso 1 1 calc R . . . .
N15 N 0.8004(16) 0.5135(9) 0.1649(12) 0.042(4) Uani 1 1 d . . . . .
N16 N 0.5632(15) 0.3808(9) 0.0256(11) 0.036(4) Uani 1 1 d . . . . .
C8 C 0.9053(17) 0.2980(10) 0.3380(13) 0.035(4) Uani 1 1 d . . . . .
H8 H 0.898845 0.254181 0.313419 0.042 Uiso 1 1 calc R . . . .
C9 C 1.1492(15) 0.1728(9) 0.2857(12) 0.028(4) Uani 1 1 d . . . . .
H9 H 1.138394 0.215014 0.256960 0.033 Uiso 1 1 calc R . . . .
C10 C 0.6320(15) 0.3358(10) 0.3307(11) 0.030(4) Uani 1 1 d . . . . .
H10 H 0.621920 0.293561 0.302053 0.036 Uiso 1 1 calc R . . . .
N17 N 0.7167(16) 0.5869(11) 0.5824(12) 0.045(5) Uani 1 1 d . . . . .
C11 C 1.1797(18) 0.0526(10) 0.3727(13) 0.034(4) Uani 1 1 d . . . . .
H11 H 1.186351 0.010633 0.401527 0.041 Uiso 1 1 calc R . . . .
N18 N 0.740(2) 0.7481(13) 0.7394(13) 0.070(7) Uani 1 1 d . . . . .
C12 C 1.0826(17) 0.0562(10) 0.0973(14) 0.038(5) Uani 1 1 d . . . . .
H12 H 1.072894 0.014732 0.122318 0.045 Uiso 1 1 calc R . . . .
C13 C 1.0221(16) -0.1803(10) 0.6372(12) 0.032(4) Uani 1 1 d . . . . .
H13 H 1.046149 -0.219057 0.672035 0.039 Uiso 1 1 calc R . . . .
C14 C 0.6453(14) 0.3332(10) 0.1616(12) 0.028(4) Uani 1 1 d . . . . .
H14 H 0.680305 0.296300 0.196495 0.034 Uiso 1 1 calc R . . . .
C15 C 1.0362(17) -0.1134(11) 0.7620(13) 0.036(5) Uani 1 1 d . . . . .
C16 C 0.6513(17) 0.4535(10) 0.3334(12) 0.034(4) Uani 1 1 d . . . . .
H16 H 0.652207 0.494484 0.304166 0.040 Uiso 1 1 calc R . . . .
C17 C 0.9567(16) 0.4366(9) 0.6717(13) 0.032(4) Uani 1 1 d . . . . .
H17 H 0.945887 0.478804 0.694784 0.038 Uiso 1 1 calc R . . . .
C18 C 0.9669(18) -0.1269(10) 0.4965(14) 0.034(4) Uani 1 1 d . . . . .
C19 C 0.9110(19) 0.3026(10) 0.4225(13) 0.038(5) Uani 1 1 d . . . . .
H19 H 0.899540 0.263570 0.451220 0.045 Uiso 1 1 calc R . . . .
C20 C 1.1635(19) 0.1707(11) 0.3709(13) 0.036(5) Uani 1 1 d . . . . .
H20 H 1.161978 0.211966 0.399380 0.043 Uiso 1 1 calc R . . . .
C21 C 0.7276(16) 0.0150(11) 0.5772(13) 0.036(5) Uani 1 1 d . . . . .
C22 C 0.956(2) -0.0671(11) 0.5384(14) 0.043(5) Uani 1 1 d . . . . .
H22 H 0.930950 -0.027160 0.506079 0.051 Uiso 1 1 calc R . . . .
N19 N 1.1792(13) 0.1123(9) 0.4134(12) 0.037(4) Uani 1 1 d . . . . .
C23 C 0.9785(19) -0.0632(11) 0.6236(14) 0.043(5) Uani 1 1 d . . . . .
H23 H 0.972146 -0.020925 0.648494 0.052 Uiso 1 1 calc R . . . .
C24 C 0.930(2) -0.0831(11) 0.2748(14) 0.042(5) Uani 1 1 d . . . . .
H24 H 0.927782 -0.043502 0.242220 0.051 Uiso 1 1 calc R . . . .
C25 C 0.9101(17) -0.1959(11) 0.2812(14) 0.037(5) Uani 1 1 d . . . . .
H25 H 0.891600 -0.238108 0.252658 0.044 Uiso 1 1 calc R . . . .
N20 N 0.7353(17) 0.0576(10) 0.5370(12) 0.045(5) Uani 1 1 d . . . . .
C26 C 1.1511(16) 0.1118(9) 0.2425(12) 0.027(4) Uani 1 1 d . . . . .
C27 C 0.9323(14) 0.4320(10) 0.5898(12) 0.031(4) Uani 1 1 d . . . . .
H27 H 0.901483 0.470087 0.555721 0.038 Uiso 1 1 calc R . . . .
C28 C 0.9395(15) 0.4222(8) 0.4147(10) 0.024(3) Uani 1 1 d . . . . .
H28 H 0.949727 0.466371 0.438735 0.029 Uiso 1 1 calc R . . . .
C29 C 0.6452(17) 0.3372(11) 0.4191(12) 0.035(5) Uani 1 1 d . . . . .
H29 H 0.643598 0.296079 0.447820 0.043 Uiso 1 1 calc R . . . .
C30 C 1.033(2) 0.1216(10) -0.1123(15) 0.044(5) Uani 1 1 d . . . . .
C31 C 0.9299(19) -0.1927(11) 0.3656(13) 0.037(5) Uani 1 1 d . . . . .
H31 H 0.931402 -0.233690 0.395535 0.044 Uiso 1 1 calc R . . . .
C32 C 0.6339(16) 0.3934(11) 0.2892(13) 0.033(4) Uani 1 1 d . . . . .
C33 C 0.9494(16) -0.0728(10) 0.3613(11) 0.030(4) Uani 1 1 d . . . . .
H33 H 0.962490 -0.028835 0.385781 0.036 Uiso 1 1 calc R . . . .
C34 C 0.9887(15) 0.3152(10) 0.6064(11) 0.028(4) Uani 1 1 d . . . . .
H34 H 0.993955 0.271856 0.583556 0.033 Uiso 1 1 calc R . . . .
C35 C 1.171(2) 0.0536(10) 0.2911(12) 0.040(5) Uani 1 1 d . . . . .
H35 H 1.178482 0.011853 0.265642 0.048 Uiso 1 1 calc R . . . .
C36 C 0.861(2) -0.2983(11) 0.1033(13) 0.040(5) Uani 1 1 d . . . . .
C37 C 0.8210(19) 0.4712(10) 0.1233(13) 0.040(5) Uani 1 1 d . . . . .
C38 C 1.1444(19) 0.1729(10) 0.1108(12) 0.039(5) Uani 1 1 d . . . . .
H38 H 1.178238 0.211061 0.143754 0.046 Uiso 1 1 calc R . . . .
C39 C 1.024(2) 0.3518(10) 0.9467(13) 0.042(5) Uani 1 1 d . . . . .
H39 H 0.997602 0.320893 0.978272 0.050 Uiso 1 1 calc R . . . .
C40 C 1.0580(19) 0.0601(11) 0.0166(16) 0.043(5) Uani 1 1 d . . . . .
H40 H 1.031043 0.020783 -0.016270 0.052 Uiso 1 1 calc R . . . .
C41 C 1.102(2) 0.1396(11) -0.1566(15) 0.046(6) Uani 1 1 d . . . . .
H41 H 1.175169 0.152612 -0.127739 0.055 Uiso 1 1 calc R . . . .
C42 C 0.5344(17) 0.4385(10) 0.0588(13) 0.035(4) Uani 1 1 d . . . . .
H42 H 0.495409 0.473777 0.022777 0.042 Uiso 1 1 calc R . . . .
C43 C 0.980(2) 0.3467(12) 0.8545(17) 0.047(6) Uani 1 1 d . . . . .
H43 H 0.920870 0.318141 0.824481 0.056 Uiso 1 1 calc R . . . .
C44 C 1.1053(18) 0.4404(11) 0.8563(13) 0.037(4) Uani 1 1 d . . . . .
H44 H 1.127887 0.473497 0.825091 0.044 Uiso 1 1 calc R . . . .
C45 C 0.7043(17) 0.5405(12) 0.6221(15) 0.042(5) Uani 1 1 d . . . . .
C46 C 1.0344(18) 0.3881(11) 0.8174(12) 0.035(4) Uani 1 1 d . . . . .
C47 C 0.998(2) -0.1841(10) 0.5501(12) 0.041(5) Uani 1 1 d . . . . .
H47 H 1.003726 -0.226914 0.526137 0.049 Uiso 1 1 calc R . . . .
C48 C 0.9143(16) 0.6099(10) 0.4240(14) 0.032(4) Uani 1 1 d . . . . .
C49 C 0.6583(19) 0.6498(12) 0.3243(18) 0.047(6) Uani 1 1 d . . . . .
C50 C 1.1139(15) 0.1754(11) 0.0225(12) 0.034(4) Uani 1 1 d . . . . .
H50 H 1.123949 0.215631 -0.004858 0.041 Uiso 1 1 calc R . . . .
C51 C 0.858(2) 0.2227(11) 0.0347(13) 0.040(5) Uani 1 1 d . . . . .
C52 C 1.0178(18) 0.3219(12) 0.6919(13) 0.039(5) Uani 1 1 d . . . . .
H52 H 1.051610 0.285271 0.727732 0.047 Uiso 1 1 calc R . . . .
C53 C 0.6682(18) 0.4576(13) 0.4209(14) 0.042(5) Uani 1 1 d . . . . .
H53 H 0.684347 0.499448 0.450340 0.050 Uiso 1 1 calc R . . . .
C54 C 0.923(2) 0.1113(17) -0.1595(15) 0.063(8) Uani 1 1 d . . . . .
H54 H 0.872999 0.104043 -0.131342 0.075 Uiso 1 1 calc R . . . .
C55 C 0.8442(15) -0.0002(9) 0.0747(12) 0.030(4) Uani 1 1 d . . . . .
C56 C 0.6677(15) 0.1456(11) 0.2800(14) 0.036(5) Uani 1 1 d . . . . .
C57 C 1.0166(19) -0.1590(13) 0.8851(13) 0.044(5) Uani 1 1 d . . . . .
H57 H 0.978925 -0.186696 0.911879 0.053 Uiso 1 1 calc R . . . .
C58 C 0.5619(15) 0.4450(8) 0.1438(13) 0.030(4) Uani 1 1 d . . . . .
H58 H 0.542397 0.485255 0.166081 0.036 Uiso 1 1 calc R . . . .
C59 C 1.136(2) -0.0604(16) 0.8928(15) 0.058(7) Uani 1 1 d . . . . .
H59 H 1.179441 -0.024502 0.924656 0.070 Uiso 1 1 calc R . . . .
C60 C 0.888(2) 0.1112(17) -0.2429(14) 0.064(8) Uani 1 1 d . . . . .
H60 H 0.813530 0.101605 -0.272837 0.077 Uiso 1 1 calc R . . . .
C61 C 1.059(3) 0.1381(12) -0.2460(14) 0.060(8) Uani 1 1 d . . . . .
H61 H 1.105396 0.146835 -0.277585 0.071 Uiso 1 1 calc R . . . .
C62 C 1.110(2) -0.0632(13) 0.8036(15) 0.057(7) Uani 1 1 d . . . . .
H62 H 1.140409 -0.032576 0.774755 0.068 Uiso 1 1 calc R . . . .
C63 C 1.1025(19) 0.4001(13) 0.9905(14) 0.046(6) Uani 1 1 d . . . . .
H63 H 1.127380 0.403544 1.049748 0.055 Uiso 1 1 calc R . . . .
C64 C 0.534(2) 0.3742(11) -0.0652(15) 0.045(5) Uani 1 1 d . . . . .
C65 C 1.141(2) 0.4416(12) 0.9422(14) 0.048(6) Uani 1 1 d . . . . .
H65 H 1.196058 0.473483 0.970111 0.057 Uiso 1 1 calc R . . . .
C66 C 0.6161(18) 0.3954(11) 0.1963(14) 0.039(5) Uani 1 1 d . . . . .
C67 C 0.953(2) 0.1242(13) -0.2845(15) 0.054(7) Uani 1 1 d . . . . .
H67 H 0.924582 0.123746 -0.343942 0.065 Uiso 1 1 calc R . . . .
C68 C 1.099(2) -0.1091(14) 0.9295(18) 0.055(7) Uani 1 1 d . . . . .
H68 H 1.128450 -0.111904 0.988823 0.066 Uiso 1 1 calc R . . . .
C69 C 0.574(2) 0.3481(17) -0.1882(17) 0.061(8) Uani 1 1 d . . . . .
H69 H 0.619707 0.326411 -0.213563 0.073 Uiso 1 1 calc R . . . .
N21 N 0.841(2) 0.2271(14) -0.0345(17) 0.074(7) Uani 1 1 d . . . . .
C70 C 0.476(3) 0.3697(17) -0.2359(17) 0.070(9) Uani 1 1 d . . . . .
H70 H 0.458145 0.372316 -0.294883 0.084 Uiso 1 1 calc R . . . .
C71 C 1.000(3) -0.1616(16) 0.8056(19) 0.072(10) Uani 1 1 d . . . . .
H71 H 0.959898 -0.199172 0.775058 0.087 Uiso 1 1 calc R . . . .
C72 C 0.427(3) 0.3881(13) -0.1177(15) 0.060(8) Uani 1 1 d . . . . .
H72 H 0.372447 0.397421 -0.093874 0.072 Uiso 1 1 calc R . . . .
C73 C 0.6121(19) 0.3568(14) -0.0996(14) 0.045(6) Uani 1 1 d . . . . .
H73 H 0.686498 0.351071 -0.066213 0.054 Uiso 1 1 calc R . . . .
C74 C 0.754(3) 0.7568(15) 0.6714(19) 0.068(9) Uani 1 1 d . . . . .
C75 C 0.401(3) 0.3883(19) -0.199(2) 0.078(9) Uani 1 1 d . . . . .
H75 H 0.329528 0.401308 -0.233501 0.093 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S2 2.364(6) . ?
Cu1 S8 2.327(6) . ?
Cu1 S9 2.495(6) 2_465 ?
Cu1 N1 2.048(17) . ?
Cu2 S3 2.572(6) . ?
Cu2 N4 1.89(2) . ?
Cu2 N14 1.969(18) 1_565 ?
Cu2 N15 1.994(18) . ?
Cu3 S10 2.542(6) . ?
Cu3 S12 2.346(6) . ?
Cu3 N7 1.94(2) . ?
Cu3 N9 1.88(2) . ?
Cu4 S4 2.327(6) . ?
Cu4 S6 2.341(6) . ?
Cu4 S10 2.542(6) 2 ?
Cu4 N3 2.069(17) . ?
Cu5 S3 2.462(6) 2_565 ?
Cu5 S7 2.320(6) . ?
Cu5 S12 2.346(6) . ?
Cu5 N10 2.041(17) . ?
Cu6 S1 2.628(6) . ?
Cu6 N11 1.966(18) . ?
Cu6 N13 1.968(19) . ?
Cu6 N20 1.99(2) . ?
Cu7 S9 2.764(7) . ?
Cu7 S11 2.317(7) . ?
Cu7 N2 1.969(17) . ?
Cu7 N17 1.92(2) . ?
Cu8 S1 2.478(7) . ?
Cu8 S5 2.323(6) 2 ?
Cu8 S11 2.379(7) 2_565 ?
Cu8 N19 2.08(2) . ?
S1 C4 1.66(2) . ?
S2 C5 1.66(2) . ?
S3 C49 1.68(3) . ?
S4 C55 1.65(2) . ?
S5 C21 1.69(2) . ?
S6 C36 1.68(2) . ?
S7 C37 1.64(2) . ?
S8 C45 1.66(3) . ?
S9 C48 1.62(2) . ?
S10 C56 1.67(2) . ?
S11 C74 1.66(3) . ?
S12 C51 1.67(2) . ?
N1 C29 1.36(2) . ?
N1 C53 1.39(3) . ?
N2 C49 1.11(3) . ?
N3 C24 1.24(3) . ?
N3 C25 1.38(3) . ?
C1 C3 1.46(3) . ?
C1 C27 1.42(3) . ?
C1 C34 1.42(3) . ?
N4 C48 1.26(3) . ?
C2 N10 1.37(3) . ?
C2 C28 1.37(3) . ?
N5 C17 1.39(2) . ?
N5 C46 1.48(2) . ?
N5 C52 1.38(3) . ?
N6 C13 1.39(2) . ?
N6 C15 1.48(3) . ?
N6 C23 1.31(3) . ?
N7 C4 1.20(3) . ?
C76 C18 1.42(3) . ?
C76 C31 1.40(3) . ?
C76 C33 1.41(3) . ?
C3 C19 1.38(3) . ?
C3 C28 1.41(2) . ?
N9 C55 1.23(3) . ?
N10 C8 1.35(3) . ?
N11 C56 1.12(3) . ?
N12 C30 1.44(3) . ?
N12 C40 1.36(3) . ?
N12 C50 1.37(3) . ?
N13 C5 1.16(3) . ?
N14 C36 1.15(3) . ?
C6 C12 1.44(2) . ?
C6 C26 1.52(3) . ?
C6 C38 1.37(3) . ?
C7 N16 1.37(3) . ?
C7 C14 1.35(3) . ?
N15 C37 1.18(3) . ?
N16 C42 1.38(3) . ?
N16 C64 1.46(3) . ?
C8 C19 1.42(3) . ?
C9 C20 1.40(3) . ?
C9 C26 1.41(3) . ?
C10 C29 1.45(3) . ?
C10 C32 1.34(3) . ?
N17 C45 1.18(3) . ?
C11 N19 1.37(3) . ?
C11 C35 1.35(3) . ?
N18 C74 1.24(4) . ?
C12 C40 1.30(3) . ?
C13 C47 1.41(3) . ?
C14 C66 1.47(3) . ?
C15 C62 1.39(3) . ?
C15 C71 1.39(3) . ?
C16 C32 1.38(3) . ?
C16 C53 1.43(3) . ?
C17 C27 1.32(3) . ?
C18 C22 1.41(3) . ?
C18 C47 1.42(3) . ?
C20 N19 1.34(3) . ?
C21 N20 1.11(3) . ?
C22 C23 1.38(3) . ?
C24 C33 1.42(3) . ?
C25 C31 1.37(3) . ?
C26 C35 1.39(2) . ?
C30 C41 1.40(4) . ?
C30 C54 1.40(3) . ?
C32 C66 1.52(3) . ?
C34 C52 1.38(3) . ?
C38 C50 1.42(3) . ?
C39 C43 1.48(3) . ?
C39 C63 1.41(3) . ?
C41 C61 1.43(3) . ?
C42 C58 1.37(3) . ?
C43 C46 1.37(3) . ?
C44 C46 1.39(3) . ?
C44 C65 1.37(3) . ?
C51 N21 1.12(3) . ?
C54 C60 1.33(3) . ?
C57 C68 1.47(4) . ?
C57 C71 1.29(3) . ?
C58 C66 1.35(3) . ?
C59 C62 1.44(3) . ?
C59 C68 1.32(4) . ?
C60 C67 1.31(4) . ?
C61 C67 1.35(4) . ?
C63 C65 1.37(3) . ?
C64 C72 1.40(4) . ?
C64 C73 1.39(3) . ?
C69 C70 1.33(4) . ?
C69 C73 1.43(3) . ?
C70 C75 1.39(5) . ?
C72 C75 1.31(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Cu1 S9 111.1(2) . 2_465 ?
S8 Cu1 S2 95.7(2) . . ?
S8 Cu1 S9 109.1(2) . 2_465 ?
N1 Cu1 S2 117.7(5) . . ?
N1 Cu1 S8 127.5(5) . . ?
N1 Cu1 S9 95.9(5) . 2_465 ?
N4 Cu2 S3 99.3(5) . . ?
N4 Cu2 N14 123.9(8) . 1_565 ?
N4 Cu2 N15 121.0(8) . . ?
N14 Cu2 S3 101.1(7) 1_565 . ?
N14 Cu2 N15 101.5(7) 1_565 . ?
N15 Cu2 S3 107.3(6) . . ?
S12 Cu3 S10 105.8(2) . . ?
N7 Cu3 S10 100.1(6) . . ?
N7 Cu3 S12 109.7(6) . . ?
N9 Cu3 S10 107.5(6) . . ?
N9 Cu3 S12 113.3(6) . . ?
N9 Cu3 N7 118.8(8) . . ?
S4 Cu4 S6 97.9(2) . . ?
S4 Cu4 S10 110.0(2) . 2 ?
S6 Cu4 S10 108.3(2) . 2 ?
N3 Cu4 S4 120.5(6) . . ?
N3 Cu4 S6 126.2(6) . . ?
N3 Cu4 S10 93.4(6) . 2 ?
S7 Cu5 S3 102.8(2) . 2_565 ?
S7 Cu5 S12 111.9(2) . . ?
S12 Cu5 S3 112.4(2) . 2_565 ?
N10 Cu5 S3 99.9(5) . 2_565 ?
N10 Cu5 S7 122.0(5) . . ?
N10 Cu5 S12 107.1(5) . . ?
N11 Cu6 S1 99.9(6) . . ?
N11 Cu6 N13 122.5(8) . . ?
N11 Cu6 N20 124.0(8) . . ?
N13 Cu6 S1 103.1(6) . . ?
N13 Cu6 N20 102.5(8) . . ?
N20 Cu6 S1 100.4(6) . . ?
S11 Cu7 S9 109.1(2) . . ?
N2 Cu7 S9 93.4(6) . . ?
N2 Cu7 S11 115.4(6) . . ?
N17 Cu7 S9 95.2(6) . . ?
N17 Cu7 S11 116.6(6) . . ?
N17 Cu7 N2 120.6(8) . . ?
S5 Cu8 S1 104.0(2) 2 . ?
S5 Cu8 S11 109.5(2) 2 2_565 ?
S11 Cu8 S1 117.7(2) 2_565 . ?
N19 Cu8 S1 97.7(5) . . ?
N19 Cu8 S5 127.5(5) . 2 ?
N19 Cu8 S11 101.2(5) . 2_565 ?
Cu8 S1 Cu6 161.2(3) . . ?
C4 S1 Cu6 93.1(7) . . ?
C4 S1 Cu8 101.9(7) . . ?
C5 S2 Cu1 102.1(7) . . ?
Cu5 S3 Cu2 165.4(3) 2_465 . ?
C49 S3 Cu2 95.4(8) . . ?
C49 S3 Cu5 98.0(8) . 2_465 ?
C55 S4 Cu4 102.2(7) . . ?
C21 S5 Cu8 90.3(8) . 2_455 ?
C36 S6 Cu4 98.0(7) . . ?
C37 S7 Cu5 95.0(7) . . ?
C45 S8 Cu1 98.5(8) . . ?
Cu1 S9 Cu7 161.0(2) 2_565 . ?
C48 S9 Cu1 100.8(8) . 2_565 ?
C48 S9 Cu7 97.5(8) . . ?
Cu4 S10 Cu3 161.0(2) 2_455 . ?
C56 S10 Cu3 94.5(7) . . ?
C56 S10 Cu4 103.9(7) . 2_455 ?
Cu7 S11 Cu8 137.7(3) . 2_465 ?
C74 S11 Cu7 105.4(10) . . ?
C74 S11 Cu8 108.3(10) . 2_465 ?
Cu3 S12 Cu5 142.2(3) . . ?
C51 S12 Cu3 109.5(7) . . ?
C51 S12 Cu5 106.8(8) . . ?
C29 N1 Cu1 114.5(14) . . ?
C29 N1 C53 120.8(19) . . ?
C53 N1 Cu1 124.0(14) . . ?
C49 N2 Cu7 168.7(19) . . ?
C24 N3 Cu4 122.5(16) . . ?
C24 N3 C25 118.0(19) . . ?
C25 N3 Cu4 118.7(15) . . ?
C27 C1 C3 124.0(17) . . ?
C34 C1 C3 120.8(17) . . ?
C34 C1 C27 115.2(17) . . ?
C48 N4 Cu2 166.7(16) . . ?
N10 C2 C28 126(2) . . ?
C17 N5 C46 123.3(16) . . ?
C52 N5 C17 118.6(16) . . ?
C52 N5 C46 117.5(17) . . ?
C13 N6 C15 117.1(17) . . ?
C23 N6 C13 122.2(18) . . ?
C23 N6 C15 120.6(18) . . ?
C4 N7 Cu3 165.9(17) . . ?
C31 C76 C18 122.8(18) . . ?
C31 C76 C33 115.7(18) . . ?
C33 C76 C18 121.5(17) . . ?
C19 C3 C1 121.4(18) . . ?
C19 C3 C28 118.0(18) . . ?
C28 C3 C1 120.5(16) . . ?
N7 C4 S1 179.1(19) . . ?
C55 N9 Cu3 172.2(17) . . ?
C2 N10 Cu5 121.9(15) . . ?
C8 N10 Cu5 120.2(14) . . ?
C8 N10 C2 114.8(18) . . ?
C56 N11 Cu6 165.3(18) . . ?
C40 N12 C30 120.4(18) . . ?
C40 N12 C50 121.0(19) . . ?
C50 N12 C30 118.6(17) . . ?
C5 N13 Cu6 162.9(18) . . ?
C36 N14 Cu2 175(2) . 1_545 ?
N13 C5 S2 175.5(18) . . ?
C12 C6 C26 120.3(18) . . ?
C38 C6 C12 118.5(18) . . ?
C38 C6 C26 121.1(17) . . ?
C14 C7 N16 122.7(18) . . ?
C37 N15 Cu2 157.3(19) . . ?
C7 N16 C42 119.7(18) . . ?
C7 N16 C64 120.6(18) . . ?
C42 N16 C64 119.7(18) . . ?
N10 C8 C19 123.7(19) . . ?
C20 C9 C26 119.7(17) . . ?
C32 C10 C29 120.8(19) . . ?
C45 N17 Cu7 179(2) . . ?
C35 C11 N19 119.7(19) . . ?
C40 C12 C6 120(2) . . ?
N6 C13 C47 117.3(18) . . ?
C7 C14 C66 117.0(18) . . ?
C62 C15 N6 117(2) . . ?
C71 C15 N6 121.6(19) . . ?
C71 C15 C62 121(2) . . ?
C32 C16 C53 124(2) . . ?
C27 C17 N5 122.6(17) . . ?
C22 C18 C76 124.5(17) . . ?
C22 C18 C47 113.3(18) . . ?
C47 C18 C76 122.2(18) . . ?
C3 C19 C8 119.1(19) . . ?
N19 C20 C9 121.9(19) . . ?
N20 C21 S5 178(2) . . ?
C23 C22 C18 123.8(19) . . ?
C11 N19 Cu8 126.2(15) . . ?
C20 N19 Cu8 112.4(14) . . ?
C20 N19 C11 119.4(19) . . ?
N6 C23 C22 120(2) . . ?
N3 C24 C33 127(2) . . ?
C31 C25 N3 120(2) . . ?
C21 N20 Cu6 176(2) . . ?
C9 C26 C6 118.3(16) . . ?
C35 C26 C6 126.4(17) . . ?
C35 C26 C9 115.2(18) . . ?
C17 C27 C1 121.6(18) . . ?
C2 C28 C3 118.2(17) . . ?
N1 C29 C10 120.0(19) . . ?
C41 C30 N12 123(2) . . ?
C54 C30 N12 120(2) . . ?
C54 C30 C41 117(2) . . ?
C25 C31 C76 122(2) . . ?
C10 C32 C16 118(2) . . ?
C10 C32 C66 123(2) . . ?
C16 C32 C66 118.9(19) . . ?
C76 C33 C24 116.7(18) . . ?
C52 C34 C1 121.9(18) . . ?
C11 C35 C26 124(2) . . ?
N14 C36 S6 179(2) . . ?
N15 C37 S7 176(2) . . ?
C6 C38 C50 119.6(18) . . ?
C63 C39 C43 124(2) . . ?
C12 C40 N12 122(2) . . ?
C30 C41 C61 119(3) . . ?
C58 C42 N16 120.0(19) . . ?
C46 C43 C39 112(2) . . ?
C65 C44 C46 117(2) . . ?
N17 C45 S8 179(2) . . ?
C43 C46 N5 114(2) . . ?
C43 C46 C44 126(2) . . ?
C44 C46 N5 118.9(18) . . ?
C13 C47 C18 123.1(18) . . ?
N4 C48 S9 176.3(19) . . ?
N2 C49 S3 178(2) . . ?
N12 C50 C38 118.3(19) . . ?
N21 C51 S12 173(2) . . ?
C34 C52 N5 119.5(19) . . ?
N1 C53 C16 117(2) . . ?
C60 C54 C30 122(3) . . ?
N9 C55 S4 177.6(18) . . ?
N11 C56 S10 178(2) . . ?
C71 C57 C68 113(2) . . ?
C66 C58 C42 121.3(18) . . ?
C68 C59 C62 118(3) . . ?
C67 C60 C54 122(3) . . ?
C67 C61 C41 119(3) . . ?
C15 C62 C59 116(3) . . ?
C65 C63 C39 116(2) . . ?
C72 C64 N16 120(2) . . ?
C73 C64 N16 120(2) . . ?
C73 C64 C72 120(2) . . ?
C63 C65 C44 124(2) . . ?
C14 C66 C32 115.4(19) . . ?
C58 C66 C14 119.2(19) . . ?
C58 C66 C32 124.5(18) . . ?
C60 C67 C61 122(2) . . ?
C59 C68 C57 125(3) . . ?
C70 C69 C73 121(3) . . ?
C69 C70 C75 120(3) . . ?
C57 C71 C15 124(3) . . ?
C75 C72 C64 121(3) . . ?
C64 C73 C69 116(2) . . ?
N18 C74 S11 168(3) . . ?
C72 C75 C70 121(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C29 C10 167.3(15) . . . . ?
Cu1 N1 C53 C16 -164.7(14) . . . . ?
Cu4 N3 C24 C33 -163.8(18) . . . . ?
Cu4 N3 C25 C31 163.1(17) . . . . ?
Cu5 N10 C8 C19 167.9(17) . . . . ?
Cu7 S11 C74 N18 -91(12) . . . . ?
Cu8 S11 C74 N18 63(13) 2_465 . . . ?
S3 Cu2 N4 C48 -12(8) . . . . ?
N3 C24 C33 C76 -3(4) . . . . ?
N3 C25 C31 C76 6(3) . . . . ?
C1 C3 C19 C8 -173.7(19) . . . . ?
C1 C3 C28 C2 175.3(18) . . . . ?
C1 C34 C52 N5 8(3) . . . . ?
C2 N10 C8 C19 7(3) . . . . ?
N5 C17 C27 C1 -3(3) . . . . ?
N6 C13 C47 C18 3(3) . . . . ?
N6 C15 C62 C59 -179(2) . . . . ?
N6 C15 C71 C57 -176(3) . . . . ?
C76 C18 C22 C23 -177(2) . . . . ?
C76 C18 C47 C13 177(2) . . . . ?
C3 C1 C27 C17 -175.3(19) . . . . ?
C3 C1 C34 C52 172.5(19) . . . . ?
N10 C2 C28 C3 4(3) . . . . ?
N10 C8 C19 C3 -8(3) . . . . ?
N12 C30 C41 C61 177(2) . . . . ?
N12 C30 C54 C60 -177(3) . . . . ?
N14 Cu2 N4 C48 99(8) 1_565 . . . ?
C6 C12 C40 N12 -1(3) . . . . ?
C6 C26 C35 C11 -171(2) . . . . ?
C6 C38 C50 N12 -3(3) . . . . ?
C7 N16 C42 C58 -1(3) . . . . ?
C7 N16 C64 C72 132(2) . . . . ?
C7 N16 C64 C73 -50(3) . . . . ?
C7 C14 C66 C32 173.4(18) . . . . ?
C7 C14 C66 C58 3(3) . . . . ?
N15 Cu2 N4 C48 -128(7) . . . . ?
N16 C7 C14 C66 -5(3) . . . . ?
N16 C42 C58 C66 -1(3) . . . . ?
N16 C64 C72 C75 174(3) . . . . ?
N16 C64 C73 C69 177(2) . . . . ?
C9 C20 N19 Cu8 -166.4(17) . . . . ?
C9 C20 N19 C11 -1(3) . . . . ?
C9 C26 C35 C11 5(3) . . . . ?
C10 C32 C66 C14 -27(3) . . . . ?
C10 C32 C66 C58 143(2) . . . . ?
C12 C6 C26 C9 -154.8(19) . . . . ?
C12 C6 C26 C35 21(3) . . . . ?
C12 C6 C38 C50 6(3) . . . . ?
C13 N6 C15 C62 126(2) . . . . ?
C13 N6 C15 C71 -47(3) . . . . ?
C13 N6 C23 C22 2(3) . . . . ?
C14 C7 N16 C42 4(3) . . . . ?
C14 C7 N16 C64 -177.1(19) . . . . ?
C15 N6 C13 C47 -179(2) . . . . ?
C15 N6 C23 C22 178(2) . . . . ?
C16 C32 C66 C14 154.3(19) . . . . ?
C16 C32 C66 C58 -36(3) . . . . ?
C17 N5 C46 C43 121(2) . . . . ?
C17 N5 C46 C44 -49(3) . . . . ?
C17 N5 C52 C34 -6(3) . . . . ?
C18 C76 C31 C25 179(2) . . . . ?
C18 C76 C33 C24 179.5(19) . . . . ?
C18 C22 C23 N6 -3(4) . . . . ?
C19 C3 C28 C2 -4(3) . . . . ?
C20 C9 C26 C6 174.3(19) . . . . ?
C20 C9 C26 C35 -2(3) . . . . ?
C22 C18 C47 C13 -3(3) . . . . ?
N19 C11 C35 C26 -6(4) . . . . ?
C23 N6 C13 C47 -2(3) . . . . ?
C23 N6 C15 C62 -51(3) . . . . ?
C23 N6 C15 C71 136(3) . . . . ?
C24 N3 C25 C31 -7(3) . . . . ?
C25 N3 C24 C33 6(4) . . . . ?
C26 C6 C12 C40 178(2) . . . . ?
C26 C6 C38 C50 -176.8(19) . . . . ?
C26 C9 C20 N19 0(3) . . . . ?
C27 C1 C3 C19 -154(2) . . . . ?
C27 C1 C3 C28 26(3) . . . . ?
C27 C1 C34 C52 -8(3) . . . . ?
C28 C2 N10 Cu5 -166.0(16) . . . . ?
C28 C2 N10 C8 -6(3) . . . . ?
C28 C3 C19 C8 6(3) . . . . ?
C29 N1 C53 C16 5(3) . . . . ?
C29 C10 C32 C16 2(3) . . . . ?
C29 C10 C32 C66 -177.5(19) . . . . ?
C30 N12 C40 C12 -175(2) . . . . ?
C30 N12 C50 C38 177(2) . . . . ?
C30 C41 C61 C67 5(3) . . . . ?
C30 C54 C60 C67 -3(5) . . . . ?
C31 C76 C18 C22 -162(2) . . . . ?
C31 C76 C18 C47 18(3) . . . . ?
C31 C76 C33 C24 1(3) . . . . ?
C32 C10 C29 N1 0(3) . . . . ?
C32 C16 C53 N1 -4(3) . . . . ?
C33 C76 C18 C22 20(3) . . . . ?
C33 C76 C18 C47 -160(2) . . . . ?
C33 C76 C31 C25 -3(3) . . . . ?
C34 C1 C3 C19 25(3) . . . . ?
C34 C1 C3 C28 -154.3(18) . . . . ?
C34 C1 C27 C17 5(3) . . . . ?
C35 C11 N19 Cu8 167.0(17) . . . . ?
C35 C11 N19 C20 4(3) . . . . ?
C38 C6 C12 C40 -4(3) . . . . ?
C38 C6 C26 C9 28(3) . . . . ?
C38 C6 C26 C35 -157(2) . . . . ?
C39 C43 C46 N5 177.0(18) . . . . ?
C39 C43 C46 C44 -14(3) . . . . ?
C39 C63 C65 C44 2(4) . . . . ?
C40 N12 C30 C41 -123(2) . . . . ?
C40 N12 C30 C54 61(3) . . . . ?
C40 N12 C50 C38 -2(3) . . . . ?
C41 C30 C54 C60 7(4) . . . . ?
C41 C61 C67 C60 -1(4) . . . . ?
C42 N16 C64 C72 -48(3) . . . . ?
C42 N16 C64 C73 129(2) . . . . ?
C42 C58 C66 C14 0(3) . . . . ?
C42 C58 C66 C32 -169.8(19) . . . . ?
C43 C39 C63 C65 -3(4) . . . . ?
C46 N5 C17 C27 174.4(19) . . . . ?
C46 N5 C52 C34 -177.4(18) . . . . ?
C46 C44 C65 C63 -7(4) . . . . ?
C47 C18 C22 C23 3(4) . . . . ?
C50 N12 C30 C41 57(3) . . . . ?
C50 N12 C30 C54 -118(3) . . . . ?
C50 N12 C40 C12 4(3) . . . . ?
C52 N5 C17 C27 3(3) . . . . ?
C52 N5 C46 C43 -68(3) . . . . ?
C52 N5 C46 C44 123(2) . . . . ?
C53 N1 C29 C10 -4(3) . . . . ?
C53 C16 C32 C10 0(3) . . . . ?
C53 C16 C32 C66 180(2) . . . . ?
C54 C30 C41 C61 -8(3) . . . . ?
C54 C60 C67 C61 0(5) . . . . ?
C62 C15 C71 C57 11(5) . . . . ?
C62 C59 C68 C57 -12(4) . . . . ?
C63 C39 C43 C46 8(3) . . . . ?
C64 N16 C42 C58 -180.0(19) . . . . ?
C64 C72 C75 C70 5(5) . . . . ?
C65 C44 C46 N5 -177(2) . . . . ?
C65 C44 C46 C43 14(4) . . . . ?
C68 C57 C71 C15 -14(5) . . . . ?
C68 C59 C62 C15 7(4) . . . . ?
C69 C70 C75 C72 3(5) . . . . ?
C70 C69 C73 C64 14(5) . . . . ?
C71 C15 C62 C59 -6(4) . . . . ?
C71 C57 C68 C59 15(4) . . . . ?
C72 C64 C73 C69 -6(4) . . . . ?
C73 C64 C72 C75 -4(4) . . . . ?
C73 C69 C70 C75 -13(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_3Py
_database_code_depnum_ccdc_archive 'CCDC 1899564'
loop_
_audit_author_name
_audit_author_address
'Sanjog S. Nagarkar'
;AIST Kyoto University ChEM OIL AIST
Japan
;
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-04-10 downloaded from the CCDC.
;
_audit_creation_date             2019-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H12 Cu N5 S2'
_chemical_formula_sum            'C17 H12 Cu N5 S2'
_chemical_formula_weight         413.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.570(3)
_cell_length_b                   7.2048(13)
_cell_length_c                   16.375(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.271(3)
_cell_angle_gamma                90
_cell_volume                     1650.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8126
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      3.3574
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.7420
_exptl_absorpt_correction_T_min  0.7420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12748
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.110
_diffrn_ambient_temperature      173.35
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3446
_reflns_number_total             3775
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+0.9306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.15660(2) 0.14142(3) 0.37892(2) 0.02146(10) Uani 1 1 d . . . . .
S1 S -0.20311(4) 0.12725(7) 0.50281(3) 0.02448(13) Uani 1 1 d . . . . .
S2 S -0.41191(4) 0.35626(7) 0.14500(3) 0.02106(13) Uani 1 1 d . . . . .
N1 N 0.21557(11) 0.3730(2) 0.45924(10) 0.0160(3) Uani 1 1 d . . . . .
N2 N -0.26196(12) 0.2218(3) 0.27991(11) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.12078(13) 0.3889(3) 0.40116(12) 0.0163(4) Uani 1 1 d . . . . .
C2 C 0.23059(13) 0.4169(3) 0.54229(12) 0.0173(4) Uani 1 1 d . . . . .
H2 H 0.1773(16) 0.454(3) 0.5580(13) 0.018(6) Uiso 1 1 d . . . . .
C3 C 0.32130(13) 0.4083(3) 0.59731(12) 0.0176(4) Uani 1 1 d . . . . .
N3 N -0.04463(11) 0.3148(2) 0.36854(10) 0.0181(3) Uani 1 1 d . . . . .
C4 C -0.05691(14) 0.4051(3) 0.29477(13) 0.0186(4) Uani 1 1 d . . . . .
H4 H -0.1184(17) 0.408(3) 0.2572(15) 0.018(5) Uiso 1 1 d . . . . .
C5 C 0.65815(14) 0.2491(3) 0.66451(13) 0.0244(4) Uani 1 1 d . . . . .
H5 H 0.706(2) 0.168(4) 0.6560(18) 0.035(7) Uiso 1 1 d . . . . .
C6 C 0.10834(14) 0.4840(3) 0.32537(12) 0.0183(4) Uani 1 1 d . . . . .
H6 H 0.1607(19) 0.538(4) 0.3101(17) 0.034(7) Uiso 1 1 d . . . . .
C7 C 0.56640(14) 0.2420(3) 0.61001(12) 0.0201(4) Uani 1 1 d . . . . .
C8 C 0.01675(14) 0.4920(3) 0.27104(12) 0.0195(4) Uani 1 1 d . . . . .
H8 H 0.0024(17) 0.555(4) 0.2217(16) 0.024(6) Uiso 1 1 d . . . . .
C9 C 0.49717(13) 0.3600(2) 0.62413(12) 0.0163(4) Uani 1 1 d . . . . .
C10 C -0.32120(17) 0.1331(3) 0.45683(13) 0.0237(4) Uani 1 1 d . . . . .
N4 N 0.68464(13) 0.3630(3) 0.73189(12) 0.0262(4) Uani 1 1 d . . . . .
C11 C 0.38032(13) 0.3101(3) 0.48139(12) 0.0179(4) Uani 1 1 d . . . . .
H11 H 0.4283(17) 0.272(3) 0.4588(15) 0.022(6) Uiso 1 1 d . . . . .
C12 C -0.32281(14) 0.2778(3) 0.22422(12) 0.0188(4) Uani 1 1 d . . . . .
C13 C 0.52348(14) 0.4798(3) 0.69355(12) 0.0215(4) Uani 1 1 d . . . . .
C14 C 0.04456(13) 0.3068(3) 0.42166(12) 0.0184(4) Uani 1 1 d . . . . .
H14 H 0.0531(17) 0.237(4) 0.4768(15) 0.025(6) Uiso 1 1 d . . . . .
N5 N -0.40289(15) 0.1395(3) 0.42670(13) 0.0326(5) Uani 1 1 d . . . . .
C15 C 0.61707(15) 0.4742(3) 0.74523(13) 0.0257(4) Uani 1 1 d . . . . .
H15 H 0.6343(18) 0.555(4) 0.7943(16) 0.029(6) Uiso 1 1 d . . . . .
C16 C 0.39863(13) 0.3590(2) 0.56723(12) 0.0154(4) Uani 1 1 d . . . . .
C17 C 0.28846(14) 0.3174(3) 0.42865(12) 0.0186(4) Uani 1 1 d . . . . .
H17 H 0.2724(17) 0.288(3) 0.3725(15) 0.019(6) Uiso 1 1 d . . . . .
H3 H 0.3291(16) 0.436(3) 0.6510(15) 0.018(5) Uiso 1 1 d . . . . .
H7 H 0.5525(19) 0.159(3) 0.5650(17) 0.025(7) Uiso 1 1 d . . . . .
H13 H 0.4794(18) 0.572(4) 0.7059(15) 0.029(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.3143(7) . ?
Cu1 S2 2.3644(6) 2_445 ?
Cu1 N2 1.9814(18) . ?
Cu1 N3 2.0990(17) . ?
S1 C10 1.674(2) . ?
S2 Cu1 2.3643(6) 2_455 ?
S2 C12 1.657(2) . ?
N1 C1 1.445(2) . ?
N1 C2 1.353(2) . ?
N1 C17 1.355(2) . ?
N2 C12 1.152(3) . ?
C1 C6 1.385(3) . ?
C1 C14 1.380(3) . ?
C2 C3 1.377(3) . ?
C3 C16 1.396(3) . ?
N3 C4 1.339(3) . ?
N3 C14 1.347(2) . ?
C4 C8 1.389(3) . ?
C5 C7 1.385(3) . ?
C5 N4 1.342(3) . ?
C6 C8 1.382(3) . ?
C7 C9 1.387(3) . ?
C9 C13 1.393(3) . ?
C9 C16 1.477(3) . ?
C10 N5 1.155(3) . ?
N4 C15 1.334(3) . ?
C11 C16 1.400(3) . ?
C11 C17 1.376(3) . ?
C13 C15 1.389(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S2 110.36(2) . 2_445 ?
N2 Cu1 S1 112.34(5) . . ?
N2 Cu1 S2 112.62(6) . 2_445 ?
N2 Cu1 N3 101.62(7) . . ?
N3 Cu1 S1 121.49(5) . . ?
N3 Cu1 S2 97.46(5) . 2_445 ?
C10 S1 Cu1 96.96(7) . . ?
C12 S2 Cu1 98.73(7) . 2_455 ?
C2 N1 C1 119.90(16) . . ?
C2 N1 C17 121.18(16) . . ?
C17 N1 C1 118.91(16) . . ?
C12 N2 Cu1 176.36(18) . . ?
C6 C1 N1 119.35(16) . . ?
C14 C1 N1 119.44(17) . . ?
C14 C1 C6 121.20(17) . . ?
N1 C2 C3 120.16(17) . . ?
C2 C3 C16 120.15(17) . . ?
C4 N3 Cu1 116.86(13) . . ?
C4 N3 C14 117.66(17) . . ?
C14 N3 Cu1 123.58(13) . . ?
N3 C4 C8 123.58(18) . . ?
N4 C5 C7 123.8(2) . . ?
C8 C6 C1 117.25(17) . . ?
C5 C7 C9 119.07(19) . . ?
C6 C8 C4 118.92(18) . . ?
C7 C9 C13 117.98(18) . . ?
C7 C9 C16 121.04(17) . . ?
C13 C9 C16 120.99(17) . . ?
N5 C10 S1 178.4(2) . . ?
C15 N4 C5 116.52(18) . . ?
C17 C11 C16 119.92(17) . . ?
N2 C12 S2 178.83(19) . . ?
C15 C13 C9 118.56(19) . . ?
N3 C14 C1 121.39(17) . . ?
N4 C15 C13 124.1(2) . . ?
C3 C16 C9 120.95(17) . . ?
C3 C16 C11 118.20(17) . . ?
C11 C16 C9 120.85(17) . . ?
N1 C17 C11 120.30(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N3 C4 C8 -165.68(15) . . . . ?
Cu1 N3 C14 C1 163.90(15) . . . . ?
N1 C1 C6 C8 178.58(17) . . . . ?
N1 C1 C14 N3 -178.55(17) . . . . ?
N1 C2 C3 C16 1.7(3) . . . . ?
C1 N1 C2 C3 -177.70(17) . . . . ?
C1 N1 C17 C11 176.62(18) . . . . ?
C1 C6 C8 C4 -0.2(3) . . . . ?
C2 N1 C1 C6 129.86(19) . . . . ?
C2 N1 C1 C14 -51.1(2) . . . . ?
C2 N1 C17 C11 -2.0(3) . . . . ?
C2 C3 C16 C9 176.26(18) . . . . ?
C2 C3 C16 C11 -3.2(3) . . . . ?
N3 C4 C8 C6 0.8(3) . . . . ?
C4 N3 C14 C1 0.1(3) . . . . ?
C5 C7 C9 C13 -0.5(3) . . . . ?
C5 C7 C9 C16 179.35(18) . . . . ?
C5 N4 C15 C13 -0.9(3) . . . . ?
C6 C1 C14 N3 0.5(3) . . . . ?
C7 C5 N4 C15 -0.1(3) . . . . ?
C7 C9 C13 C15 -0.4(3) . . . . ?
C7 C9 C16 C3 151.52(19) . . . . ?
C7 C9 C16 C11 -29.0(3) . . . . ?
C9 C13 C15 N4 1.2(3) . . . . ?
N4 C5 C7 C9 0.9(3) . . . . ?
C13 C9 C16 C3 -28.6(3) . . . . ?
C13 C9 C16 C11 150.85(19) . . . . ?
C14 C1 C6 C8 -0.5(3) . . . . ?
C14 N3 C4 C8 -0.8(3) . . . . ?
C16 C9 C13 C15 179.69(18) . . . . ?
C16 C11 C17 N1 0.4(3) . . . . ?
C17 N1 C1 C6 -48.8(2) . . . . ?
C17 N1 C1 C14 130.3(2) . . . . ?
C17 N1 C2 C3 0.9(3) . . . . ?
C17 C11 C16 C3 2.1(3) . . . . ?
C17 C11 C16 C9 -177.34(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
